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CAS Number: 4218-48-8
SMILES : c(cc(c1)C(C)C)c(c1)CC
CHEM : BENZENE, 1-ETHYL-4-(1-METHYLETHYL)-
MOL FOR: C11 H16
MOL WT : 148.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 198.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.427 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 57 (Mean VP of Antoine & Grain methods)
MP (exp database): <-20 deg C
BP (exp database): 196.6 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11.36
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.2789 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-002 atm-m3/mole (1.56E+003 Pa-m3/mole)
Group Method: 2.03E-002 atm-m3/mole (2.06E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.332E-003 atm-m3/mole (7.429E+002 Pa-m3/mole)
VP: 0.427 mm Hg (source: MPBPVP)
WS: 11.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -0.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.691
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7863
Biowin2 (Non-Linear Model) : 0.8867
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7219 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4968 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2398
Biowin6 (MITI Non-Linear Model): 0.2540
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0125
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0656
BioHC Half-Life (days) : 11.6314
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 52 Pa (0.39 mm Hg)
Log Koa (Koawin est ): 4.691
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.77E-008
Octanol/air (Koa) model: 1.21E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.08E-006
Mackay model : 4.62E-006
Octanol/air (Koa) model: 9.64E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2063 E-12 cm3/molecule-sec
Half-Life = 1.162 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.942 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.35E-006 (Junge-Pankow, Mackay avg)
9.64E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2136 L/kg (MCI method)
Log Koc: 3.330 (MCI method)
Koc : 7879 L/kg (Kow method)
Log Koc: 3.896 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.628 (BCF = 424.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3917 days (HL = 2.464 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 773.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.892 (BAF = 780.6)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 0.0203 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.278 hours
Half-Life from Model Lake : 116 hours (4.835 days)
Removal In Wastewater Treatment:
Total removal: 92.17 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 36.87 percent
Total to Air: 55.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.18 27.9 1000
Water 28.3 900 1000
Soil 60.1 1.8e+003 1000
Sediment 3.42 8.1e+003 0
Persistence Time: 279 hr